Abstract
A novel 14-membered tetradentate N4 macrocyclic ligand, STETA (1,4,7,10-tetraazacyclotetradecane-11,14-dione) was synthesized by [1+1] cyclic condensation of succinic acid with triethylenetetramine through reflux method in ethanolic solvent. The synthesized macrocyclic ligand was experimentally characterized by C H N analysis, FT-IR, FT-Raman, electronic, 1H NMR, 13C NMR and ESI MS. Optimization of molecular geometry and spectral (FT-IR, FT-Raman, 1H/13C NMR) analysis of STETA were performed by employing DFT with B3LYP/6-311+G(d) basis set and computational results were correlated with experimental (NMR, IR, Raman) spectral values. Electronic absorption properties of STETA were monitored using TD-DFT approach and also theoretical UV–vis results were experimentally compared. FMO analysis, MEP plot, global reactivity descriptors, first-order hyperpolarizability and NBO analysis were rationalized on the ground of DFT computation. NLO activity of title molecule was confirmed by both molecular hyperpolarizability calculations and SHG measurements. In vitro antibacterial activity and DPPH radical scavenging effects of STETA were screened.
Published Version
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